2,7-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 9H-fluorene-2,7-disulfonate

• ChemBase ID: 95468
• Molecular Formular: C23H12F18O6S2
• Molecular Mass: 790.4390376
• Monoisotopic Mass: 789.97878806
• SMILES: S(=O)(=O)(c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C23H12F18O6S2/c24-16(25,18(28,29)20(32,33)22(36,37)38)8-46-48(42,43)12-1-3-14-10(6-12)5-11-7-13(2-4-15(11)14)49(44,45)47-9-17(26,27)19(30,31)21(34,35)23(39,40)41/h1-4,6-7H,5,8-9H2
• InChIKey: LVAIJAGHXMDYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 9H-fluorene-2,7-disulfonate
• IUPAC Traditional name: 2,7-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 9H-fluorene-2,7-disulfonate
• Synonyms: di(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 9H-fluorene-2,7-disulphonate

Database IDs

• MDL Number: MFCD00275885
• PubChem SID: 162082117
• PubChem CID: 2779838

CALCULATED PROPERTIES

• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• Acid pKa: 14.151093
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.970803
• LogD (pH = 7.4): 8.970803
• Log P: 8.970803
• Molar Refractivity: 123.9912 cm^3
• Polarizability: 48.759155 Å^3
• Polar Surface Area: 86.74 Å^2